1-tert-butylaziridin-2-one

C6H11NO — CID 21018614

IUPAC1-tert-butylaziridin-2-one
SMILESCC(C)(C)N1CC1=O
InChIInChI=1S/C6H11NO/c1-6(2,3)7-4-5(7)8/h4H2,1-3H3
InChIKeyVFNOTCGFIRRFAQ-UHFFFAOYSA-N
MW113.16 g/mol
LogP0.63
Rot. Bonds

About 1-tert-butylaziridin-2-one

1-tert-butylaziridin-2-one (PubChem CID 21018614) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 1-tert-butylaziridin-2-one.

Molecular Properties

Compound Name1-tert-butylaziridin-2-one
PubChem CID21018614
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name1-tert-butylaziridin-2-one
SMILESCC(C)(C)N1CC1=O
InChIInChI=1S/C6H11NO/c1-6(2,3)7-4-5(7)8/h4H2,1-3H3
InChIKeyVFNOTCGFIRRFAQ-UHFFFAOYSA-N
XLogP0.63
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylaziridin-2-one?
The IUPAC name of 1-tert-butylaziridin-2-one (CID 21018614) is 1-tert-butylaziridin-2-one.
What is the SMILES notation for 1-tert-butylaziridin-2-one?
The canonical SMILES for 1-tert-butylaziridin-2-one is CC(C)(C)N1CC1=O.
What is the InChIKey of 1-tert-butylaziridin-2-one?
The InChIKey is VFNOTCGFIRRFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-6(2,3)7-4-5(7)8/h4H2,1-3H3.
What are the key properties of 1-tert-butylaziridin-2-one?
1-tert-butylaziridin-2-one has a molecular weight of 113.16 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylaziridin-2-one is sourced from PubChem (CID 21018614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).